1-[4-[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carbonyl]piperazin-1-yl]ethanone

C14H23N3O3 — CID 138014825

IUPAC1-[4-[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)[C@]23CNC[C@H]2CCOC3)CC1
InChIInChI=1S/C14H23N3O3/c1-11(18)16-3-5-17(6-4-16)13(19)14-9-15-8-12(14)2-7-20-10-14/h12,15H,2-10H2,1H3/t12-,14+/m1/s1
InChIKeyGPOKCOOQQJGCAD-OCCSQVGLSA-N
MW281.36 g/mol
LogP-0.70
Rot. Bonds1

About 1-[4-[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carbonyl]piperazin-1-yl]ethanone

1-[4-[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carbonyl]piperazin-1-yl]ethanone (PubChem CID 138014825) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-[4-[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carbonyl]piperazin-1-yl]ethanone
PubChem CID138014825
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name1-[4-[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)[C@]23CNC[C@H]2CCOC3)CC1
InChIInChI=1S/C14H23N3O3/c1-11(18)16-3-5-17(6-4-16)13(19)14-9-15-8-12(14)2-7-20-10-14/h12,15H,2-10H2,1H3/t12-,14+/m1/s1
InChIKeyGPOKCOOQQJGCAD-OCCSQVGLSA-N
XLogP-0.70
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carbonyl]piperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carbonyl]piperazin-1-yl]ethanone (CID 138014825) is 1-[4-[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carbonyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)[C@]23CNC[C@H]2CCOC3)CC1.
What is the InChIKey of 1-[4-[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is GPOKCOOQQJGCAD-OCCSQVGLSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-11(18)16-3-5-17(6-4-16)13(19)14-9-15-8-12(14)2-7-20-10-14/h12,15H,2-10H2,1H3/t12-,14+/m1/s1.
What are the key properties of 1-[4-[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carbonyl]piperazin-1-yl]ethanone?
1-[4-[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 281.36 g/mol, XLogP of -0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 138014825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).